3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine

C15H14ClNS — CID 153398163

IUPAC3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine
SMILESCC(C)(C)c1cc(C#Cc2cccnc2)c(Cl)s1
InChIInChI=1S/C15H14ClNS/c1-15(2,3)13-9-12(14(16)18-13)7-6-11-5-4-8-17-10-11/h4-5,8-10H,1-3H3
InChIKeyGCHKFDUPXUXWIF-UHFFFAOYSA-N
MW275.80 g/mol
LogP4.49
Rot. Bonds

About 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine

3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine (PubChem CID 153398163) has the molecular formula C15H14ClNS and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine.

Molecular Properties

Compound Name3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine
PubChem CID153398163
Molecular FormulaC15H14ClNS
Molecular Weight275.80 g/mol
Exact Mass275.05
IUPAC Name3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine
SMILESCC(C)(C)c1cc(C#Cc2cccnc2)c(Cl)s1
InChIInChI=1S/C15H14ClNS/c1-15(2,3)13-9-12(14(16)18-13)7-6-11-5-4-8-17-10-11/h4-5,8-10H,1-3H3
InChIKeyGCHKFDUPXUXWIF-UHFFFAOYSA-N
XLogP4.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine?
The IUPAC name of 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine (CID 153398163) is 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine.
What is the SMILES notation for 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine?
The canonical SMILES for 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine is CC(C)(C)c1cc(C#Cc2cccnc2)c(Cl)s1.
What is the InChIKey of 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine?
The InChIKey is GCHKFDUPXUXWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNS/c1-15(2,3)13-9-12(14(16)18-13)7-6-11-5-4-8-17-10-11/h4-5,8-10H,1-3H3.
What are the key properties of 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine?
3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine has a molecular weight of 275.80 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine is sourced from PubChem (CID 153398163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).